N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide

C8H9BrF3NO — CID 23659861

IUPACN-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1CC=C(Br)CC1)C(F)(F)F
InChIInChI=1S/C8H9BrF3NO/c9-5-1-3-6(4-2-5)13-7(14)8(10,11)12/h1,6H,2-4H2,(H,13,14)
InChIKeyXCSIHZDJXALJIM-UHFFFAOYSA-N
MW272.06 g/mol
LogP2.50
Rot. Bonds1

About N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide

N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide (PubChem CID 23659861) has the molecular formula C8H9BrF3NO and a molecular weight of 272.06 g/mol. Its IUPAC name is N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide
PubChem CID23659861
Molecular FormulaC8H9BrF3NO
Molecular Weight272.06 g/mol
Exact Mass270.98
IUPAC NameN-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1CC=C(Br)CC1)C(F)(F)F
InChIInChI=1S/C8H9BrF3NO/c9-5-1-3-6(4-2-5)13-7(14)8(10,11)12/h1,6H,2-4H2,(H,13,14)
InChIKeyXCSIHZDJXALJIM-UHFFFAOYSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.06
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide (CID 23659861) is N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide is O=C(NC1CC=C(Br)CC1)C(F)(F)F.
What is the InChIKey of N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide?
The InChIKey is XCSIHZDJXALJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3NO/c9-5-1-3-6(4-2-5)13-7(14)8(10,11)12/h1,6H,2-4H2,(H,13,14).
What are the key properties of N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide?
N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide has a molecular weight of 272.06 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromocyclohex-3-en-1-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 23659861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).